3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase ID: 612957
• Molecular Formular: C16H20N8O2
• Molecular Mass: 356.3824
• Monoisotopic Mass: 356.17092192
• SMILES: n1(nnnc1)c1c(NC(=O)NCCn2c(ncc2)CC)cc(cc1)OC
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1cc(OC)ccc1n1cnnn1
• InChI: InChI=1S/C16H20N8O2/c1-3-15-17-6-8-23(15)9-7-18-16(25)20-13-10-12(26-2)4-5-14(13)24-11-19-21-22-24/h4-6,8,10-11H,3,7,9H2,1-2H3,(H2,18,20,25)
• InChIKey: BNKPGSLLXMLXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[2-(2-ethylimidazol-1-yl)ethyl]-1-[5-methoxy-2-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• Synonyms: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-N'-[5-methoxy-2-(1H-tetrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.122028
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.28161204
• LogD (pH = 7.4): 0.5164371
• Log P: 0.7113673
• Molar Refractivity: 98.9006 cm^3
• Polarizability: 36.096016 Å^3
• Polar Surface Area: 111.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.69
• LOG S: -2.39
• Polar Surface Area: 111.78 Å^2
• Rotatable Bonds: 7